2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide

C21H30N2O5S — CID 50905381

IUPAC2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C21H30N2O5S/c1-15(2)28-19-8-6-5-7-18(19)27-12-11-23-16(3)13-17-9-10-20(26-4)21(14-17)29(22,24)25/h5-10,14-16,23H,11-13H2,1-4H3,(H2,22,24,25)/t16-/m1/s1
InChIKeyUZJCBXIOEQNDPF-MRXNPFEDSA-N
MW422.55 g/mol
LogP2.73
Rot. Bonds11

About 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide

2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide (PubChem CID 50905381) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide
PubChem CID50905381
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide
SMILESCOc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C21H30N2O5S/c1-15(2)28-19-8-6-5-7-18(19)27-12-11-23-16(3)13-17-9-10-20(26-4)21(14-17)29(22,24)25/h5-10,14-16,23H,11-13H2,1-4H3,(H2,22,24,25)/t16-/m1/s1
InChIKeyUZJCBXIOEQNDPF-MRXNPFEDSA-N
XLogP2.73
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide (CID 50905381) is 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide is COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide?
The InChIKey is UZJCBXIOEQNDPF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-15(2)28-19-8-6-5-7-18(19)27-12-11-23-16(3)13-17-9-10-20(26-4)21(14-17)29(22,24)25/h5-10,14-16,23H,11-13H2,1-4H3,(H2,22,24,25)/t16-/m1/s1.
What are the key properties of 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide?
2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide has a molecular weight of 422.55 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(2R)-2-[2-(2-propan-2-yloxyphenoxy)ethylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 50905381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).